4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 851081
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(ncc(CN2CC(OCCC2)CN2CCCC2)cn1)c1occc1
• Canonical SMILES: C1CCN(CC(O1)CN1CCCC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-2-7-22(6-1)14-17-15-23(8-4-10-24-17)13-16-11-20-19(21-12-16)18-5-3-9-25-18/h3,5,9,11-12,17H,1-2,4,6-8,10,13-15H2
• InChIKey: QKWGLBPYOFYTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-{[2-(2-furyl)pyrimidin-5-yl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5577698
• LogD (pH = 7.4): -0.2603877
• Log P: 1.6027546
• Molar Refractivity: 108.2372 cm^3
• Polarizability: 38.235733 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.05
• LOG S: -2.44
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 5